methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate

C34H30FN3O4 — CID 146301618

IUPACmethyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)cc1OC
InChIInChI=1S/C34H30FN3O4/c1-20-23(16-29(35)24-11-12-28(34(40)42-4)31(17-24)41-3)7-5-8-26(20)27-9-6-10-30(21(27)2)38-33-32-25(13-14-36-33)15-22(19-39)18-37-32/h5-18,39H,19H2,1-4H3,(H,36,38)/b29-16-
InChIKeyXZIJIQBXIGLJQU-MWLSYYOVSA-N
MW563.63 g/mol
LogP7.41
Rot. Bonds8

About methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate

methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate (PubChem CID 146301618) has the molecular formula C34H30FN3O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate
PubChem CID146301618
Molecular FormulaC34H30FN3O4
Molecular Weight563.63 g/mol
Exact Mass563.22
IUPAC Namemethyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)cc1OC
InChIInChI=1S/C34H30FN3O4/c1-20-23(16-29(35)24-11-12-28(34(40)42-4)31(17-24)41-3)7-5-8-26(20)27-9-6-10-30(21(27)2)38-33-32-25(13-14-36-33)15-22(19-39)18-37-32/h5-18,39H,19H2,1-4H3,(H,36,38)/b29-16-
InChIKeyXZIJIQBXIGLJQU-MWLSYYOVSA-N
XLogP7.41
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate (CID 146301618) is methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate is COC(=O)c1ccc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)cc1OC.
What is the InChIKey of methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate?
The InChIKey is XZIJIQBXIGLJQU-MWLSYYOVSA-N. The full InChI is InChI=1S/C34H30FN3O4/c1-20-23(16-29(35)24-11-12-28(34(40)42-4)31(17-24)41-3)7-5-8-26(20)27-9-6-10-30(21(27)2)38-33-32-25(13-14-36-33)15-22(19-39)18-37-32/h5-18,39H,19H2,1-4H3,(H,36,38)/b29-16-.
What are the key properties of methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate?
methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate has a molecular weight of 563.63 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoate is sourced from PubChem (CID 146301618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).